USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 63 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 243 N ILE A 169 2.697 2.470 0.421 1.00 0.00 N ATOM 244 CA ILE A 169 4.080 2.009 0.427 1.00 0.00 C ATOM 245 C ILE A 169 4.552 1.686 1.838 1.00 0.00 C ATOM 246 O ILE A 169 5.249 0.702 2.058 1.00 0.00 O ATOM 247 CB ILE A 169 5.015 3.069 -0.196 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.272 2.407 -0.761 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.386 4.144 0.821 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.090 1.867 -2.163 1.00 0.00 C ATOM 0 HA ILE A 169 4.118 1.099 -0.171 1.00 0.00 H new ATOM 0 HB ILE A 169 4.479 3.552 -1.013 1.00 0.00 H new ATOM 0 HG12 ILE A 169 7.086 3.132 -0.762 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.572 1.592 -0.102 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.045 4.876 0.353 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.481 4.641 1.171 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.897 3.684 1.667 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.021 1.411 -2.501 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.298 1.118 -2.165 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.820 2.682 -2.835 1.00 0.00 H new ATOM 262 N ILE A 170 4.161 2.531 2.781 1.00 0.00 N ATOM 263 CA ILE A 170 4.532 2.361 4.183 1.00 0.00 C ATOM 264 C ILE A 170 3.795 1.181 4.804 1.00 0.00 C ATOM 265 O ILE A 170 4.403 0.332 5.454 1.00 0.00 O ATOM 266 CB ILE A 170 4.225 3.630 5.003 1.00 0.00 C ATOM 267 CG1 ILE A 170 4.748 4.875 4.281 1.00 0.00 C ATOM 268 CG2 ILE A 170 4.830 3.521 6.395 1.00 0.00 C ATOM 269 CD1 ILE A 170 3.660 5.858 3.907 1.00 0.00 C ATOM 0 H ILE A 170 3.581 3.350 2.600 1.00 0.00 H new ATOM 0 HA ILE A 170 5.605 2.172 4.207 1.00 0.00 H new ATOM 0 HB ILE A 170 3.144 3.724 5.105 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.476 5.376 4.919 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.275 4.567 3.378 1.00 0.00 H new ATOM 0 HG21 ILE A 170 4.605 4.425 6.961 1.00 0.00 H new ATOM 0 HG22 ILE A 170 4.409 2.656 6.908 1.00 0.00 H new ATOM 0 HG23 ILE A 170 5.911 3.404 6.314 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.103 6.715 3.399 1.00 0.00 H new ATOM 0 HD12 ILE A 170 2.944 5.373 3.243 1.00 0.00 H new ATOM 0 HD13 ILE A 170 3.148 6.195 4.809 1.00 0.00 H new ATOM 281 N LEU A 171 2.486 1.125 4.588 1.00 0.00 N ATOM 282 CA LEU A 171 1.682 0.032 5.117 1.00 0.00 C ATOM 283 C LEU A 171 2.102 -1.269 4.450 1.00 0.00 C ATOM 284 O LEU A 171 2.395 -2.263 5.113 1.00 0.00 O ATOM 285 CB LEU A 171 0.195 0.293 4.868 1.00 0.00 C ATOM 286 CG LEU A 171 -0.744 -0.245 5.947 1.00 0.00 C ATOM 287 CD1 LEU A 171 -2.001 0.607 6.035 1.00 0.00 C ATOM 288 CD2 LEU A 171 -1.098 -1.697 5.666 1.00 0.00 C ATOM 0 H LEU A 171 1.963 1.819 4.054 1.00 0.00 H new ATOM 0 HA LEU A 171 1.842 -0.041 6.193 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.041 1.368 4.776 1.00 0.00 H new ATOM 0 HB3 LEU A 171 -0.082 -0.152 3.912 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.231 -0.196 6.908 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -2.657 0.208 6.809 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -1.729 1.633 6.283 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -2.519 0.591 5.076 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.767 -2.065 6.443 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -1.592 -1.770 4.697 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.189 -2.298 5.656 1.00 0.00 H new ATOM 300 N ASP A 172 2.147 -1.235 3.126 1.00 0.00 N ATOM 301 CA ASP A 172 2.553 -2.388 2.335 1.00 0.00 C ATOM 302 C ASP A 172 4.066 -2.595 2.405 1.00 0.00 C ATOM 303 O ASP A 172 4.588 -3.574 1.871 1.00 0.00 O ATOM 304 CB ASP A 172 2.118 -2.218 0.879 1.00 0.00 C ATOM 305 CG ASP A 172 2.220 -3.510 0.092 1.00 0.00 C ATOM 306 OD1 ASP A 172 1.641 -4.525 0.536 1.00 0.00 O ATOM 307 OD2 ASP A 172 2.879 -3.510 -0.969 1.00 0.00 O ATOM 0 H ASP A 172 1.905 -0.413 2.573 1.00 0.00 H new ATOM 0 HA ASP A 172 2.064 -3.269 2.752 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.090 -1.858 0.849 1.00 0.00 H new ATOM 0 HB3 ASP A 172 2.737 -1.456 0.404 1.00 0.00 H new ATOM 312 N ALA A 173 4.774 -1.675 3.067 1.00 0.00 N ATOM 313 CA ALA A 173 6.221 -1.788 3.196 1.00 0.00 C ATOM 314 C ALA A 173 6.559 -2.890 4.188 1.00 0.00 C ATOM 315 O ALA A 173 7.054 -3.954 3.819 1.00 0.00 O ATOM 316 CB ALA A 173 6.830 -0.469 3.656 1.00 0.00 C ATOM 0 H ALA A 173 4.369 -0.853 3.516 1.00 0.00 H new ATOM 0 HA ALA A 173 6.639 -2.034 2.220 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.911 -0.579 3.745 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.603 0.310 2.928 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.412 -0.194 4.624 1.00 0.00 H new ATOM 322 N GLY A 174 6.257 -2.620 5.449 1.00 0.00 N ATOM 323 CA GLY A 174 6.493 -3.583 6.507 1.00 0.00 C ATOM 324 C GLY A 174 5.210 -3.909 7.249 1.00 0.00 C ATOM 325 O GLY A 174 5.104 -4.950 7.899 1.00 0.00 O ATOM 0 H GLY A 174 5.847 -1.740 5.762 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.914 -4.495 6.084 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.229 -3.186 7.206 1.00 0.00 H new ATOM 329 N TYR A 175 4.230 -3.008 7.138 1.00 0.00 N ATOM 330 CA TYR A 175 2.925 -3.160 7.775 1.00 0.00 C ATOM 331 C TYR A 175 2.972 -2.864 9.276 1.00 0.00 C ATOM 332 O TYR A 175 1.996 -2.372 9.842 1.00 0.00 O ATOM 333 CB TYR A 175 2.356 -4.562 7.533 1.00 0.00 C ATOM 334 CG TYR A 175 0.949 -4.741 8.055 1.00 0.00 C ATOM 335 CD1 TYR A 175 -0.001 -3.736 7.916 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.569 -5.917 8.688 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.287 -3.899 8.392 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.716 -6.088 9.166 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.640 -5.076 9.016 1.00 0.00 C ATOM 340 OH TYR A 175 -2.921 -5.243 9.491 1.00 0.00 O ATOM 0 H TYR A 175 4.324 -2.147 6.599 1.00 0.00 H new ATOM 0 HA TYR A 175 2.266 -2.424 7.314 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.367 -4.770 6.463 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.007 -5.296 8.007 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.271 -2.812 7.427 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.290 -6.712 8.809 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -2.013 -3.108 8.276 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.995 -7.010 9.655 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.005 -6.129 9.902 1.00 0.00 H new ATOM 350 N PHE A 176 4.100 -3.150 9.918 1.00 0.00 N ATOM 351 CA PHE A 176 4.241 -2.893 11.346 1.00 0.00 C ATOM 352 C PHE A 176 4.824 -1.504 11.562 1.00 0.00 C ATOM 353 O PHE A 176 5.917 -1.346 12.106 1.00 0.00 O ATOM 354 CB PHE A 176 5.139 -3.951 11.993 1.00 0.00 C ATOM 355 CG PHE A 176 4.823 -4.202 13.440 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.841 -3.163 14.358 1.00 0.00 C ATOM 357 CD2 PHE A 176 4.509 -5.476 13.883 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.553 -3.392 15.690 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.220 -5.712 15.213 1.00 0.00 C ATOM 360 CZ PHE A 176 4.242 -4.668 16.118 1.00 0.00 C ATOM 0 H PHE A 176 4.924 -3.557 9.476 1.00 0.00 H new ATOM 0 HA PHE A 176 3.258 -2.944 11.814 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.042 -4.886 11.441 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.179 -3.636 11.906 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.083 -2.163 14.028 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.490 -6.295 13.180 1.00 0.00 H new ATOM 0 HE1 PHE A 176 4.571 -2.574 16.395 1.00 0.00 H new ATOM 0 HE2 PHE A 176 3.977 -6.711 15.545 1.00 0.00 H new ATOM 0 HZ PHE A 176 4.016 -4.849 17.158 1.00 0.00 H new